3-{2-[1-(2-ethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-oxoethyl}-1,3-thiazolidine-2,4-dione

• ChemBase ID: 785331
• Molecular Formular: C24H23N3O4S
• Molecular Mass: 449.52212
• Monoisotopic Mass: 449.14092723
• SMILES: c12C(N(C(=O)CN3C(=O)SCC3=O)CCc1c1c([nH]2)cccc1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1C1N(CCc2c1[nH]c1c2cccc1)C(=O)CN1C(=O)SCC1=O
• InChI: InChI=1S/C24H23N3O4S/c1-2-31-19-10-6-4-8-17(19)23-22-16(15-7-3-5-9-18(15)25-22)11-12-26(23)20(28)13-27-21(29)14-32-24(27)30/h3-10,23,25H,2,11-14H2,1H3
• InChIKey: YMWZGAFQOKIOSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[1-(2-ethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-oxoethyl}-1,3-thiazolidine-2,4-dione
• IUPAC Traditional name: 3-{2-[1-(2-ethoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-oxoethyl}-1,3-thiazolidine-2,4-dione
• Synonyms: 3-{2-[1-(2-ethoxyphenyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]-2-oxoethyl}-1,3-thiazolidine-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.117911
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8308063
• LogD (pH = 7.4): 2.8308063
• Log P: 2.8308063
• Molar Refractivity: 122.5173 cm^3
• Polarizability: 48.346176 Å^3
• Polar Surface Area: 82.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.38
• LOG S: -5.53
• Polar Surface Area: 82.71 Å^2
• Rotatable Bonds: 3